4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoic acid

C27H31ClN2O2S — CID 145434094

IUPAC4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoic acid
SMILESCCc1cnccc1-c1cccc(C(C)(C)N(CCCC(=O)O)Sc2cccc(Cl)c2C)c1
InChIInChI=1S/C27H31ClN2O2S/c1-5-20-18-29-15-14-23(20)21-9-6-10-22(17-21)27(3,4)30(16-8-13-26(31)32)33-25-12-7-11-24(28)19(25)2/h6-7,9-12,14-15,17-18H,5,8,13,16H2,1-4H3,(H,31,32)
InChIKeyKBCLNTLPQDSFSS-UHFFFAOYSA-N
MW483.08 g/mol
LogP7.38
Rot. Bonds10

About 4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoic acid

4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoic acid (PubChem CID 145434094) has the molecular formula C27H31ClN2O2S and a molecular weight of 483.08 g/mol. Its IUPAC name is 4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoic acid
PubChem CID145434094
Molecular FormulaC27H31ClN2O2S
Molecular Weight483.08 g/mol
Exact Mass482.18
IUPAC Name4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoic acid
SMILESCCc1cnccc1-c1cccc(C(C)(C)N(CCCC(=O)O)Sc2cccc(Cl)c2C)c1
InChIInChI=1S/C27H31ClN2O2S/c1-5-20-18-29-15-14-23(20)21-9-6-10-22(17-21)27(3,4)30(16-8-13-26(31)32)33-25-12-7-11-24(28)19(25)2/h6-7,9-12,14-15,17-18H,5,8,13,16H2,1-4H3,(H,31,32)
InChIKeyKBCLNTLPQDSFSS-UHFFFAOYSA-N
XLogP7.38
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.08
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoic acid?
The IUPAC name of 4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoic acid (CID 145434094) is 4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoic acid is CCc1cnccc1-c1cccc(C(C)(C)N(CCCC(=O)O)Sc2cccc(Cl)c2C)c1.
What is the InChIKey of 4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoic acid?
The InChIKey is KBCLNTLPQDSFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O2S/c1-5-20-18-29-15-14-23(20)21-9-6-10-22(17-21)27(3,4)30(16-8-13-26(31)32)33-25-12-7-11-24(28)19(25)2/h6-7,9-12,14-15,17-18H,5,8,13,16H2,1-4H3,(H,31,32).
What are the key properties of 4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoic acid?
4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoic acid has a molecular weight of 483.08 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-methylphenyl)sulfanyl-[2-[3-(3-ethyl-4-pyridinyl)phenyl]propan-2-yl]amino]butanoic acid is sourced from PubChem (CID 145434094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).